N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide

C27H28FN7O2S2 — CID 168867719

IUPACN-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIInChI=1S/C27H28FN7O2S2/c1-4-39(36,37)33-27-32-24(18-5-7-20(28)8-6-18)25(38-27)22-11-13-29-26(31-22)30-21-9-10-23-19(17-21)12-14-35(23)16-15-34(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyDYCGUJMPXZQUMH-UHFFFAOYSA-N
MW565.70 g/mol
LogP5.43
Rot. Bonds10

About N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide

N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867719) has the molecular formula C27H28FN7O2S2 and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
PubChem CID168867719
Molecular FormulaC27H28FN7O2S2
Molecular Weight565.70 g/mol
Exact Mass565.17
IUPAC NameN-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1
InChIInChI=1S/C27H28FN7O2S2/c1-4-39(36,37)33-27-32-24(18-5-7-20(28)8-6-18)25(38-27)22-11-13-29-26(31-22)30-21-9-10-23-19(17-21)12-14-35(23)16-15-34(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyDYCGUJMPXZQUMH-UHFFFAOYSA-N
XLogP5.43
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(4-fluorophenyl)-5-[2-[[1-(2-morpholin-4-ylethyl)indol-5-yl]amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867734
1-[2-(dimethylamino)ethyl]-N-[4-(1-methylindol-3-yl)-5-nitropyrimidin-2-yl]indol-5-amine
CID 163288424
3-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 87525237
N-[4-[[6-[1-[2-(dimethylamino)ethyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-2-fluorobenzenesulfonamide
CID 69134890
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867723
N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
CID 71657752
5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-methyl-N-prop-2-enyl-1,3-thiazol-2-amine
CID 10427423
N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
CID 87361747
N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 86652770
N-[1-[2-(diethylamino)ethyl]indol-5-yl]-4-phenylbenzenesulfonamide
CID 11201712
N-methyl-5-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
CID 71562507
4-(4-fluorophenyl)-N-methyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 143376838

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867719) is N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)s1.
What is the InChIKey of N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
The InChIKey is DYCGUJMPXZQUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2S2/c1-4-39(36,37)33-27-32-24(18-5-7-20(28)8-6-18)25(38-27)22-11-13-29-26(31-22)30-21-9-10-23-19(17-21)12-14-35(23)16-15-34(2)3/h5-14,17H,4,15-16H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide?
N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 565.70 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).